ChemSpider 2D Image | (14xi,17beta)-17-Hydroxy(16,16,17-~2~H_3_)estra-1,3,5(10)-trien-3-yl 5-(dimethylamino)-1-naphthalenesulfonate | C30H32D3NO4S

(14ξ,17β)-17-Hydroxy(16,16,17-2H3)estra-1,3,5(10)-trien-3-yl 5-(dimethylamino)-1-naphthalenesulfonate

  • Molecular FormulaC30H32D3NO4S
  • Average mass508.687 Da
  • Monoisotopic mass508.247498 Da
  • ChemSpider ID52082901
  • defined stereocentres - 4 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(14ξ,17β)-17-Hydroxy(16,16,17-2H3)estra-1,3,5(10)-trien-3-yl 5-(dimethylamino)-1-naphthalenesulfonate [ACD/IUPAC Name]
(14ξ,17β)-17-Hydroxy(16,16,17-2H3)estra-1,3,5(10)-trien-3-yl-5-(dimethylamino)-1-naphthalinsulfonat [German] [ACD/IUPAC Name]
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, (14ξ,17β)-17-hydroxyestra-1,3,5(10)-trien-3-yl-16,16,17-d3 ester [ACD/Index Name]
5-(Diméthylamino)-1-naphtalènesulfonate de (14ξ,17β)-17-hydroxy(16,16,17-2H3)estra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
3-Dansyl estradiol-d3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 667.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 357.8±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 143.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30288.38
ACD/KOC (pH 5.5): 56038.93
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30480.87
ACD/KOC (pH 7.4): 56395.08
Polar Surface Area: 75 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 400.0±3.0 cm3

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